Calcium in PDB 7dq5: Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine

The structure of Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine, PDB code: 7dq5 was solved by F.Kudo, S.Takahashi, A.Miyanaga, Y.Nakazawa, T.Eguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.48 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.681, 93.639, 165.052, 90, 90, 90
R / Rfree (%)	21 / 26

The binding sites of Calcium atom in the Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine (pdb code 7dq5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine, PDB code: 7dq5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:62.4 occ:1.00 O B:LEU399 2.2 49.3 1.0 OD1 A:ASP73 2.4 57.3 1.0 OD2 A:ASP73 2.7 53.4 1.0 CG A:ASP73 2.9 50.5 1.0 C B:LEU399 3.5 52.2 1.0 O A:VAL72 4.0 40.8 1.0 CA B:LEU399 4.3 51.6 1.0 CB B:LEU399 4.4 52.0 1.0 CB A:ASP73 4.4 44.1 1.0 N B:ASP400 4.4 52.8 1.0 OD2 A:ASP71 4.5 51.3 1.0 OD1 A:ASP74 4.5 43.7 1.0 CA B:ASP400 4.7 49.1 1.0 CB B:ASP400 4.8 49.7 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Hitb in Complex with (S)-Beta-Phenylalanine Sulfamoyladenosine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca602 b:67.8 occ:1.00 O A:HOH746 2.4 51.3 1.0 OD1 B:ASP73 2.5 45.9 1.0 O A:LEU399 2.5 56.8 1.0 OD2 B:ASP73 2.6 50.9 1.0 CG B:ASP73 2.9 47.9 1.0 C A:LEU399 3.7 52.3 1.0 O B:HOH701 4.1 45.1 1.0 O B:VAL72 4.1 43.1 1.0 CB A:LEU399 4.4 49.6 1.0 CB B:ASP73 4.4 43.9 1.0 CA A:LEU399 4.5 50.5 1.0 OD2 B:ASP71 4.5 46.4 1.0 OD1 B:ASP74 4.7 48.4 1.0 N A:ASP400 4.7 54.4 1.0 O B:HOH718 4.8 32.0 1.0 CB B:ASP71 4.9 44.3 1.0 CB A:ASP400 5.0 53.5 1.0 CA A:ASP400 5.0 51.9 1.0

F.Kudo, S.Takahashi, A.Miyanaga, Y.Nakazawa, K.Nishino, Y.Hayakawa, K.Kawamura, F.Ishikawa, G.Tanabe, N.Iwai, Y.Nagumo, T.Usui, T.Eguchi. Mutational Biosynthesis of Hitachimycin Analogs Controlled By the Beta-Amino Acid-Selective Adenylation Enzyme Hitb. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 33625847
DOI: 10.1021/ACSCHEMBIO.1C00003